N2-(2-(trifluoromethoxy)phenyl)-N4-(4-(trifluoromethyl)phenyl)pyrimidine-2,4-diamine

ID: ALA5189455

PubChem CID: 168282032

Max Phase: Preclinical

Molecular Formula: C18H12F6N4O

Molecular Weight: 414.31

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccccc1Nc1nccc(Nc2ccc(C(F)(F)F)cc2)n1

Standard InChI:  InChI=1S/C18H12F6N4O/c19-17(20,21)11-5-7-12(8-6-11)26-15-9-10-25-16(28-15)27-13-3-1-2-4-14(13)29-18(22,23)24/h1-10H,(H2,25,26,27,28)

Standard InChI Key:  OYAPRQWWNNYQOM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.8405   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7298    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848   -2.0618    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -3.1891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -3.1891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    3.7112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.1711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    2.8858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  2  7  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
  1 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 18 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5189455

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.31

Molecular Weight (Monoisotopic): 414.0915

AlogP: 5.88

#Rotatable Bonds: 5

Polar Surface Area: 59.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.40

CX Basic pKa: 3.96

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.47

References

1. De S, Aamna B, Sahu R, Parida S, Behera SK, Dan AK..  (2022)  Seeking heterocyclic scaffolds as antivirals against dengue virus.,  240  [PMID:35816877] [10.1016/j.ejmech.2022.114576]

Source

Source(1):

• Scientific Literature